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CHEMDIV-ZINC06737865

 MMsINC code: MMs01006132
Type: Ionized
Formula: C25H31N4O2+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC[NH+]1CC(CC(C1)C)C)cc2N(C)
C
InChI:   InChI=1/C25H30N4O2/c1-15-11-16(2)14-29(13-15)10-9-26-19-12-20(28(3)4)23-22-21(19)24(30)17-7-5-6-8-18(17)25(22)31-27-23/h5-8,12,15-16,26H,9-11,13-14H2,1-4H3/p+1/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=128.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.45546  SlogP: 3.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517013  Sterimol/B1: 2.31811  Sterimol/B2: 6.28431  Sterimol/B3: 6.51916
  Sterimol/B4: 7.64491  Sterimol/L: 18.5047 
 
 Surface and Volume Properties
  Accessible surface: 727.624  Positive charged surface: 546.49  Negative charged surface: 175.926  Volume: 423.25
  Hydrophobic surface: 612.23  Hydrophilic surface: 115.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs01006131
CHEMDIV-ZINC06737865